2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid

C15H25NO4 — CID 116634329

IUPAC2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCCCCC1CO
InChIInChI=1S/C15H25NO4/c17-10-11-6-2-1-5-9-16(11)14(18)12-7-3-4-8-13(12)15(19)20/h11-13,17H,1-10H2,(H,19,20)
InChIKeyMESQHYANTRCNNI-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.64
Rot. Bonds3

About 2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid

2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 116634329) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID116634329
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCCCCC1CO
InChIInChI=1S/C15H25NO4/c17-10-11-6-2-1-5-9-16(11)14(18)12-7-3-4-8-13(12)15(19)20/h11-13,17H,1-10H2,(H,19,20)
InChIKeyMESQHYANTRCNNI-UHFFFAOYSA-N
XLogP1.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 43213005
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116635794
(2-aminocyclopentyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634506
2-(2-propylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 83053442
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
4-ethyl-2-[2-(hydroxymethyl)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 114511445
(2-aminocycloheptyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107218042
6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 107214343
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
[2-(hydroxymethyl)piperidin-1-yl]-(4-methylpyrrolidin-3-yl)methanone
CID 63715085
[2-(hydroxymethyl)azepan-1-yl]-(3-methylpiperidin-4-yl)methanone
CID 114278715
2-[[[2-(hydroxymethyl)azepane-1-carbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 116635555

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid (CID 116634329) is 2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)N1CCCCCC1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is MESQHYANTRCNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c17-10-11-6-2-1-5-9-16(11)14(18)12-7-3-4-8-13(12)15(19)20/h11-13,17H,1-10H2,(H,19,20).
What are the key properties of 2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116634329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).